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	hartrees
Energy at 0K	-132.571860
Energy at 298.15K	-132.573853
HF Energy	-132.571860
Nuclear repulsion energy	59.239213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3447	3425	5.28
2	A'	3413	3391	94.06
3	A'	2183	2168	129.93
4	A'	1584	1574	23.46
5	A'	1070	1063	15.31
6	A'	580	576	166.16
7	A'	468	465	99.54
8	A'	360	358	21.97
9	A"	3527	3504	34.86
10	A"	1157	1150	0.26
11	A"	651	647	40.13
12	A"	346	344	8.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	1.371	0.000
C2	0.000	0.158	0.000
N3	0.070	-1.191	0.000
H4	0.010	2.439	0.000
H5	-0.285	-1.640	0.841
H6	-0.285	-1.640	-0.841

	C1	C2	N3	H4	H5	H6
C1		1.2131	2.5634	1.0680	3.1409	3.1409
C2	1.2131		1.3515	2.2811	2.0060	2.0060
N3	2.5634	1.3515		3.6312	1.0177	1.0177
H4	1.0680	2.2811	3.6312		4.1759	4.1759
H5	3.1409	2.0060	1.0177	4.1759		1.6829
H6	3.1409	2.0060	1.0177	4.1759	1.6829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.482	C2	C1	H4	179.377
C2	N3	H5	114.981	C2	N3	H6	114.981
H5	N3	H6	111.540

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-1.319
2	C	0.890
3	N	-0.306
4	H	0.469
5	H	0.134
6	H	0.134

	x	y	z	Total
	-0.990	-1.553	0.000	1.842
CHELPG
AIM
ESP

	x	y	z
x	4.090	0.049	0.000
y	0.049	7.875	0.000
z	0.000	0.000	4.029

<r²>	44.906
(<r²>)^1/2	6.701

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)